N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H29FN6O4 — CID 129297525

IUPACN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cnc2c(C(=O)Nc3cc4c(cc3N3CCOCC3)C(=O)N(C[C@@H](F)C(C)(C)O)C4)cnn2c1
InChIInChI=1S/C25H29FN6O4/c1-15-10-27-22-18(11-28-32(22)12-15)23(33)29-19-8-16-13-31(14-21(26)25(2,3)35)24(34)17(16)9-20(19)30-4-6-36-7-5-30/h8-12,21,35H,4-7,13-14H2,1-3H3,(H,29,33)/t21-/m1/s1
InChIKeyMNUNEWAUBMNFTQ-OAQYLSRUSA-N
MW496.54 g/mol
LogP2.19
Rot. Bonds6

About N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297525) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297525
Molecular FormulaC25H29FN6O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cnc2c(C(=O)Nc3cc4c(cc3N3CCOCC3)C(=O)N(C[C@@H](F)C(C)(C)O)C4)cnn2c1
InChIInChI=1S/C25H29FN6O4/c1-15-10-27-22-18(11-28-32(22)12-15)23(33)29-19-8-16-13-31(14-21(26)25(2,3)35)24(34)17(16)9-20(19)30-4-6-36-7-5-30/h8-12,21,35H,4-7,13-14H2,1-3H3,(H,29,33)/t21-/m1/s1
InChIKeyMNUNEWAUBMNFTQ-OAQYLSRUSA-N
XLogP2.19
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297525) is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cnc2c(C(=O)Nc3cc4c(cc3N3CCOCC3)C(=O)N(C[C@@H](F)C(C)(C)O)C4)cnn2c1.
What is the InChIKey of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MNUNEWAUBMNFTQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-15-10-27-22-18(11-28-32(22)12-15)23(33)29-19-8-16-13-31(14-21(26)25(2,3)35)24(34)17(16)9-20(19)30-4-6-36-7-5-30/h8-12,21,35H,4-7,13-14H2,1-3H3,(H,29,33)/t21-/m1/s1.
What are the key properties of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).